Ni2O3
nickel(III) oxide · nickel sesquioxide
Nickel(III) oxide is a metallic, metastable oxide catalyst frequently investigated for its role in oxygen-evolution electrochemical reactions.
About nickel(III) oxide
Nickel(III) oxide is a metallic oxide that functions within the class of oxygen-evolution catalysts. Its electronic character suggests high conductivity, which is a critical property for facilitating efficient charge transfer during electrochemical processes. Despite its potential utility, the compound is characterized as being above the thermodynamic hull, indicating that it is a metastable phase that requires specific synthetic conditions to stabilize. The material has been extensively documented, appearing in numerous structural databases, which underscores its significance in ongoing materials research. Its primary interest lies in its ability to mediate the oxygen-evolution reaction, a key step in sustainable energy conversion technologies like water splitting. By providing a surface for catalytic activity, it serves as a subject of intense study for improving the efficiency of electrochemical cells.
Key Properties
Cross-validated computational properties for nickel(III) oxide, aggregated across 5 databases.
Band GapEnergy needed to move an electron from the valence band to the conduction band. Lower or zero values tend to behave more metallic; larger gaps are more insulating or semiconducting.
Energy Above HullThermodynamic distance from the most stable set of competing phases. 0 eV/atom is on the convex hull; small positive values may still be experimentally accessible.
StabilityA plain-language summary of the best reported energy-above-hull result. It reflects whether the lowest-energy structure is on, near, or far from the stability hull.
StructuresCount of reported calculated crystal structures for this formula, including alternate polymorphs, source databases, and observed space groups.
Cross-Source DFT Agreement
How well independent DFT databases agree on the thermodynamics of Ni2O3. Tight agreement means computed properties can be trusted without re-running calculations.
Agreement ScoreA normalized confidence score summarizing how closely independent DFT databases agree. Higher scores mean tighter cross-source agreement.
Hull SpreadDifference between the highest and lowest energy-above-hull values reported by comparable sources. Smaller spread means less thermodynamic disagreement.
Sources ComparedNumber and names of computational sources with comparable entries for this formula.
Space Group ConsensusWhether independent sources predict the same crystal symmetry for the lowest-energy structure.
Reported Structures
Lowest-energy structures reported for Ni2O3, ranked by energy above hull.
| Space GroupSymmetry classification of the crystal arrangement. The number is the international space-group index. | Crystal SystemBroad lattice family, such as cubic, tetragonal, monoclinic, or triclinic, derived from unit-cell symmetry. | Band Gap (eV)Electronic gap calculated for this specific reported structure, measured in electronvolts. | E above hull (eV/atom)Thermodynamic distance from the convex hull for this structure, normalized per atom. Lower is generally more stable. | E/atom (eV)Computed total energy normalized per atom. Use energy above hull, not this value alone, when comparing stability. | Density (g/cm³)Mass per relaxed crystal volume, reported in grams per cubic centimeter. |
|---|---|---|---|---|---|
| Cmcm (No. 63) | orthorhombic | 0.00 | 0.1099 | -0.733 | — |
| — | — | 0.53 | 0.1301 | -0.903 | — |
| — | — | 0.00 | 0.1328 | -0.901 | — |
| — | — | 0.00 | 0.1340 | -0.900 | — |
| — | — | 0.00 | 0.1883 | -0.845 | — |
| — | — | 0.00 | 0.2120 | -0.822 | — |
| Cmcm (No. 63) | orthorhombic | 0.00 | 0.2138 | -6.044 | 5.35 |
| — | — | 0.00 | 0.2301 | -0.804 | — |
| — | — | 0.00 | 0.2750 | -0.759 | — |
| — | — | 0.00 | 0.3176 | -0.716 | — |
| — | — | 0.00 | 0.3324 | -0.701 | — |
| Cc (No. 9) | monoclinic | 0.00 | 0.3911 | -5.867 | 4.15 |
Applications
Where nickel(III) oxide is used.
Frequently Asked Questions
Common questions about nickel(III) oxide, answered from cross-validated data.
What is Ni2O3?
Nickel(III) oxide is a metallic, metastable oxide catalyst frequently investigated for its role in oxygen-evolution electrochemical reactions.
What is Ni2O3 used for?
What is the band gap of Ni2O3?
Is Ni2O3 a metal, semiconductor, or insulator?
Is Ni2O3 thermodynamically stable?
What is the crystal structure of Ni2O3?
How many polymorphs of Ni2O3 are known?
What elements does Ni2O3 contain?
Where does the data for Ni2O3 come from?
How It Compares
Within the oxide oxygen-evolution catalysts class.
Compared to more stable members of the oxide catalyst class such as NiO or the layered LiNiO2, Ni2O3 represents a more reactive and less thermodynamically favored state. While LaNiO3 and La2NiO4 offer more robust structural frameworks for catalytic applications, Ni2O3 is valued for its unique electronic configuration, which distinguishes it from the more conventional, insulating or semi-conducting oxides found in this group.
Related Compounds
Other Oxide Oxygen-Evolution Catalysts in the database.
Data sources & attribution
- jarvis — Data from JARVIS (jarvis.nist.gov), NIST. Cite: Choudhary et al., npj Comp. Mater. 6, 173 (2020). (LicenseRef-US-Gov-PD)
- oqmd — Data from the OQMD (oqmd.org). Cite: Saal et al., JOM 65, 1501 (2013); Kirklin et al., npj Comp. Mater. 1, 15010 (2015). (CC-BY-4.0)
- materials_project — Data from the Materials Project (materialsproject.org). Cite: Jain et al., APL Materials 1, 011002 (2013). (CC-BY-4.0)
- mpaloe — Data from MP-ALOE. Cite: Kuner et al., npj Comput. Mater. (2025), doi:10.1038/s41524-025-01834-9.
- aflow — Data from AFLOW (aflow.org). Cite: Curtarolo et al., Comp. Mater. Sci. 58, 218 (2012). (CC-BY-4.0)
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